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Compile Data Set for Download or QSAR

Found 8 hits of koff data for polymerid = 1861,1869,1873,3657,4007,50001317,50001318,50001946,50004618,50004619,50006083,5531,1861   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (human))
BDBM50291957
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*4*-cyclohepty...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC1CCCCCC1)CC(=O)N(C)CCc1ccccn1)Cc1csc(N)n1
Show InChI InChI=1S/C40H64N6O5S/c1-28(2)21-35(47)38(50)34(22-29-13-9-6-10-14-29)44-39(51)31(23-33-27-52-40(41)43-33)24-36(48)46(25-30-15-7-4-5-8-16-30)26-37(49)45(3)20-18-32-17-11-12-19-42-32/h11-12,17,19,27-31,34-35,38,47,50H,4-10,13-16,18,20-26H2,1-3H3,(H2,41,43)(H,44,51)/t31-,34+,35+,38-/m1/s1
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PubMed
n/an/an/an/an/a 0.000234 8.63E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50084627
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*4*-cyclohexyl...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC1CCCCC1)CC(=O)N(C)CCc1ccccn1)Cc1csc(N)n1
Show InChI InChI=1S/C39H62N6O5S/c1-27(2)20-34(46)37(49)33(21-28-12-6-4-7-13-28)43-38(50)30(22-32-26-51-39(40)42-32)23-35(47)45(24-29-14-8-5-9-15-29)25-36(48)44(3)19-17-31-16-10-11-18-41-31/h10-11,16,18,26-30,33-34,37,46,49H,4-9,12-15,17,19-25H2,1-3H3,(H2,40,42)(H,43,50)/t30-,33+,34+,37-/m1/s1
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n/an/an/an/an/a 0.000280 5.93E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50291955
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*1*-((1S,2R,3S...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1(C)CCCCC1)Cc1csc(N)n1
Show InChI InChI=1S/C40H64N6O5S/c1-28(2)21-34(47)37(50)33(22-29-13-7-5-8-14-29)44-38(51)30(23-32-26-52-39(41)43-32)24-35(48)46(27-40(3)17-10-6-11-18-40)25-36(49)45(4)20-16-31-15-9-12-19-42-31/h9,12,15,19,26,28-30,33-34,37,47,50H,5-8,10-11,13-14,16-18,20-25,27H2,1-4H3,(H2,41,43)(H,44,51)/t30-,33+,34+,37-/m1/s1
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PubMed
n/an/an/an/an/a 0.000569 1.22E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50291956
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*1*-((1S,2R,3S...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCC(=O)N1CCOCC1)[C@@H](C)c1ccccc1)Cc1csc(N)n1
Show InChI InChI=1S/C40H62N6O7S/c1-27(2)21-34(47)38(51)33(22-29-11-7-5-8-12-29)43-39(52)31(23-32-26-54-40(41)42-32)24-36(49)46(28(3)30-13-9-6-10-14-30)25-37(50)44(4)16-15-35(48)45-17-19-53-20-18-45/h6,9-10,13-14,26-29,31,33-34,38,47,51H,5,7-8,11-12,15-25H2,1-4H3,(H2,41,42)(H,43,52)/t28-,31+,33-,34-,38+/m0/s1
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PubMed
n/an/an/an/an/a 0.00130 2.00E+5n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50291951
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*1*-((1S,2R,3S...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCN(C)C(=O)N1CCOCC1)[C@@H](C)c1ccccc1)Cc1csc(N)n1
Show InChI InChI=1S/C41H65N7O7S/c1-28(2)22-35(49)38(52)34(23-30-12-8-6-9-13-30)44-39(53)32(24-33-27-56-40(42)43-33)25-36(50)48(29(3)31-14-10-7-11-15-31)26-37(51)45(4)16-17-46(5)41(54)47-18-20-55-21-19-47/h7,10-11,14-15,27-30,32,34-35,38,49,52H,6,8-9,12-13,16-26H2,1-5H3,(H2,42,43)(H,44,53)/t29-,32+,34-,35-,38+/m0/s1
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PubMed
n/an/an/an/an/a 0.00133 5.43E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50291954
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*1*-((1S,2R,3S...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)[C@@H](C)c1ccccc1)Cc1csc(N)n1
Show InChI InChI=1S/C40H58N6O5S/c1-27(2)21-35(47)38(50)34(22-29-13-7-5-8-14-29)44-39(51)31(23-33-26-52-40(41)43-33)24-36(48)46(28(3)30-15-9-6-10-16-30)25-37(49)45(4)20-18-32-17-11-12-19-42-32/h6,9-12,15-17,19,26-29,31,34-35,38,47,50H,5,7-8,13-14,18,20-25H2,1-4H3,(H2,41,43)(H,44,51)/t28-,31+,34-,35-,38+/m0/s1
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PubMed
n/an/an/an/an/a 0.00135 6.68E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50291953
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*1*-((1S,2R,3S...)
Show SMILES COC1(CN(CC(=O)N(C)CCc2ccccn2)C(=O)C[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CCCCC1
Show InChI InChI=1S/C40H64N6O6S/c1-28(2)21-34(47)37(50)33(22-29-13-7-5-8-14-29)44-38(51)30(23-32-26-53-39(41)43-32)24-35(48)46(27-40(52-4)17-10-6-11-18-40)25-36(49)45(3)20-16-31-15-9-12-19-42-31/h9,12,15,19,26,28-30,33-34,37,47,50H,5-8,10-11,13-14,16-18,20-25,27H2,1-4H3,(H2,41,43)(H,44,51)/t30-,33+,34+,37-/m1/s1
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PubMed
n/an/an/an/an/a 0.00175 2.28E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50291952
PNG
((R)-2-(2-Amino-thiazol-4-ylmethyl)-N*1*-((1S,2R,3S...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCN1CCOCC1)[C@@H](C)c1ccccc1)Cc1csc(N)n1
Show InChI InChI=1S/C39H62N6O6S/c1-27(2)21-34(46)37(49)33(22-29-11-7-5-8-12-29)42-38(50)31(23-32-26-52-39(40)41-32)24-35(47)45(28(3)30-13-9-6-10-14-30)25-36(48)43(4)15-16-44-17-19-51-20-18-44/h6,9-10,13-14,26-29,31,33-34,37,46,49H,5,7-8,11-12,15-25H2,1-4H3,(H2,40,41)(H,42,50)/t28-,31+,33-,34-,37+/m0/s1
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PubMed
n/an/an/an/an/a 0.00481 2.07E+6n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Component acylation rate constant by the compound against Renin was determined


J Med Chem 38: 1751-61 (1995)

More data for this
Ligand-Target Pair